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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3NHCH3 (Dimethylamine)
1A' CS
1910171554
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 INChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N
MP2/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0274 |
0.5911 |
0.0000 |
|
0.0000 |
0.5831 |
0.1006 |
| H2 |
-0.7920 |
1.1860 |
0.0000 |
|
0.0000 |
1.2752 |
-0.6385 |
| C3 |
0.0274 |
-0.2243 |
1.2040 |
|
1.2040 |
-0.2260 |
-0.0007 |
| C4 |
0.0274 |
-0.2243 |
-1.2040 |
|
-1.2040 |
-0.2260 |
-0.0007 |
| H5 |
-0.7970 |
-0.9517 |
1.2435 |
|
1.2435 |
-0.8453 |
-0.9091 |
| H6 |
-0.7970 |
-0.9517 |
-1.2435 |
|
-1.2435 |
-0.8453 |
-0.9091 |
| H7 |
0.9645 |
-0.7801 |
1.2576 |
|
1.2576 |
-0.8939 |
0.8601 |
| H8 |
0.9645 |
-0.7801 |
-1.2576 |
|
-1.2576 |
-0.8939 |
0.8601 |
| H9 |
-0.0317 |
0.4157 |
2.0834 |
|
2.0834 |
0.4164 |
0.0202 |
| H10 |
-0.0317 |
0.4157 |
-2.0834 |
|
-2.0834 |
0.4164 |
0.0202 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0126 |
1.4541 |
1.4541 |
2.1462 |
2.1462 |
2.0832 |
2.0832 |
2.0916 |
2.0916 |
| H2 |
1.0126 |
| 2.0273 |
2.0273 |
2.4731 |
2.4731 |
2.9210 |
2.9210 |
2.3478 |
2.3478 |
| C3 |
1.4541 |
2.0273 |
| 2.4080 |
1.1001 |
2.6831 |
1.0909 |
2.6919 |
1.0892 |
3.3496 |
| C4 |
1.4541 |
2.0273 |
2.4080 |
| 2.6831 |
1.1001 |
2.6919 |
1.0909 |
3.3496 |
1.0892 |
| H5 |
2.1462 |
2.4731 |
1.1001 |
2.6831 |
| 2.4870 |
1.7699 |
3.0640 |
1.7779 |
3.6774 |
| H6 |
2.1462 |
2.4731 |
2.6831 |
1.1001 |
2.4870 |
| 3.0640 |
1.7699 |
3.6774 |
1.7779 |
| H7 |
2.0832 |
2.9210 |
1.0909 |
2.6919 |
1.7699 |
3.0640 |
| 2.5152 |
1.7619 |
3.6857 |
| H8 |
2.0832 |
2.9210 |
2.6919 |
1.0909 |
3.0640 |
1.7699 |
2.5152 |
| 3.6857 |
1.7619 |
| H9 |
2.0916 |
2.3478 |
1.0892 |
3.3496 |
1.7779 |
3.6774 |
1.7619 |
3.6857 |
| 4.1668 |
| H10 |
2.0916 |
2.3478 |
3.3496 |
1.0892 |
3.6774 |
1.7779 |
3.6857 |
1.7619 |
4.1668 |
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Maximum atom distance is 4.1668Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
111.784 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
113.608 |
|
N1 |
C3 |
H7 |
109.049 |
|
N1 |
C3 |
H9 |
109.815 |
|
N1 |
C4 |
H6 |
113.608 |
|
N1 |
C4 |
H8 |
109.049 |
|
N1 |
C4 |
H10 |
109.815 |
|
H2 |
N1 |
C3 |
109.237 |
|
H2 |
N1 |
C4 |
109.237 |
|
H5 |
C3 |
H7 |
107.768 |
|
H5 |
C3 |
H9 |
108.595 |
|
H6 |
C4 |
H8 |
107.768 |
|
H6 |
C4 |
H10 |
108.595 |
|
H7 |
C3 |
H9 |
107.835 |
|
H8 |
C4 |
H10 |
107.835 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.